Information card for entry 7225231

Structure parameters

• Formula: C14 H17 N O3
• Calculated formula: C14 H17 N O3
• SMILES: O=C1N([C@@H]([C@@H](C1)C(=O)O)c1ccc(cc1)C)CC.O=C1N([C@H]([C@H](C1)C(=O)O)c1ccc(cc1)C)CC
• Title of publication: The rare cis-configured trisubstituted lactam products obtained by the Castagnoli-Cushman reaction in N,N-dimethylformamide
• Authors of publication: Dar'in, Dmitry; Bakulina, Olga; Nikolskaya, Sofia; Gluzdikov, Ivan; Krasavin, Mikhail
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 5.9545 ± 0.0005 Å
• b: 10.629 ± 0.0008 Å
• c: 10.1521 ± 0.0006 Å
• α: 90°
• β: 98.878 ± 0.007°
• γ: 90°
• Cell volume: 634.83 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0496
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.109
• Weighted residual factors for all reflections included in the refinement: 0.1147
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No